#------------------------------------------------------------------------------
#$Date: 2017-01-09 04:41:09 +0100 (lun 09 de ene de 2017) $
#$Revision: 190214 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/11/7041140.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7041140
loop_
_publ_author_name
'Cametti, Massimo'
'Martí-Rujas, Javier'
_publ_section_title
;
 Selective adsorption of chlorinated volatile organic compound vapours by
 microcrystalline 1D coordination polymers.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18832
_journal_page_last               18837
_journal_paper_doi               10.1039/c6dt03803d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C17 H17 Cl N3 Zn0.5'
_chemical_formula_weight         331.47
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-03 deposited with the CCDC.
2016-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.7485(14)
_cell_length_b                   22.317(2)
_cell_length_c                   10.4570(11)
_cell_measurement_reflns_used    3119
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      64.23
_cell_measurement_theta_min      3.96
_cell_volume                     3441.8(6)
_computing_cell_refinement       'Bruker SINT'
_computing_data_collection       'Bruker APEX2'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_number            2947
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        66.160
_diffrn_reflns_theta_max         66.160
_diffrn_reflns_theta_min         3.961
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.660
_exptl_absorpt_correction_T_max  0.6161
_exptl_absorpt_correction_T_min  0.4802
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
'experimental absorpt Rmerge before (0.0684) Rmerge after (0.0668)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_description       prism
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0493P)²+1.3373P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1111
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2252
_reflns_number_total             2947
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt03803d2.cif
_cod_data_source_block           1MeCN
_cod_depositor_comments
'Adding full bibliography for 7041137--7041143.cif.'
_cod_original_formula_sum        'C17 H17 Cl N3 Zn0.50'
_cod_database_code               7041140
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.416
_shelx_estimated_absorpt_t_max   0.618
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.67930(3) 0.2500 1.2500 0.0696(2) Uani 1 2 d S T P
Cl2 Cl 0.60237(6) 0.33149(4) 1.20189(10) 0.0982(3) Uani 1 1 d . . .
C4 C 0.89775(17) -0.10198(12) 0.9271(3) 0.0711(7) Uani 1 1 d . . .
H4 H 0.9001 -0.1258 1.0000 0.085 Uiso 1 1 calc R U .
C8 C 0.86800(16) 0.08693(11) 0.9787(3) 0.0640(7) Uani 1 1 d . . .
C12 C 0.78921(16) 0.17068(11) 1.0852(2) 0.0620(6) Uani 1 1 d . . .
H12 H 0.7571 0.1417 1.1304 0.074 Uiso 1 1 calc R U .
C5 C 0.88915(17) -0.03659(11) 0.9430(3) 0.0675(7) Uani 1 1 d . . .
C11 C 0.85350(16) 0.15185(11) 0.9975(3) 0.0607(6) Uani 1 1 d . . .
C15 C 0.90053(18) 0.19586(13) 0.9316(3) 0.0727(7) Uani 1 1 d . . .
H15 H 0.9440 0.1853 0.8713 0.087 Uiso 1 1 calc R U .
C13 C 0.81704(19) 0.27007(12) 1.0435(3) 0.0723(7) Uani 1 1 d . . .
H13 H 0.8045 0.3103 1.0581 0.087 Uiso 1 1 calc R U .
C6 C 0.88033(18) -0.01276(11) 1.0633(3) 0.0704(7) Uani 1 1 d . . .
H6 H 0.8817 -0.0380 1.1340 0.085 Uiso 1 1 calc R U .
C3 C 0.90427(17) -0.19272(12) 0.8196(3) 0.0735(8) Uani 1 1 d . . .
H3 H 0.9044 -0.2072 0.9081 0.088 Uiso 1 1 calc R U .
C1 C 0.82052(18) -0.21583(14) 0.7523(4) 0.0930(11) Uani 1 1 d . . .
H1A H 0.8186 -0.2001 0.6659 0.112 Uiso 1 1 calc R U .
H1B H 0.7668 -0.2020 0.7970 0.112 Uiso 1 1 calc R U .
C9 C 0.8785(2) 0.06335(13) 0.8570(3) 0.0834(9) Uani 1 1 d . . .
H9 H 0.8790 0.0886 0.7862 0.100 Uiso 1 1 calc R U .
C7 C 0.86955(19) 0.04792(12) 1.0811(3) 0.0697(7) Uani 1 1 d . . .
H7 H 0.8632 0.0629 1.1636 0.084 Uiso 1 1 calc R U .
C14 C 0.8827(2) 0.25516(12) 0.9557(3) 0.0759(8) Uani 1 1 d . . .
H14 H 0.9148 0.2850 0.9131 0.091 Uiso 1 1 calc R U .
C10 C 0.8884(2) 0.00229(14) 0.8411(3) 0.0895(9) Uani 1 1 d . . .
H10 H 0.8948 -0.0130 0.7589 0.107 Uiso 1 1 calc R U .
C2 C 0.98794(17) -0.21580(12) 0.7516(3) 0.0733(8) Uani 1 1 d . . .
H2A H 1.0418 -0.2017 0.7956 0.088 Uiso 1 1 calc R U .
H2B H 0.9893 -0.2004 0.6649 0.088 Uiso 1 1 calc R U .
N2 N 0.90201(15) -0.12705(10) 0.8195(2) 0.0776(7) Uani 1 1 d . . .
N1 N 0.77073(14) 0.22861(9) 1.1084(2) 0.0640(5) Uani 1 1 d . . .
C1S C 0.868(3) 0.0260(10) 0.4710(13) 0.60(2) Uani 1 1 d . . .
N1S N 0.8741(16) 0.0789(3) 0.4775(13) 0.509(12) Uani 1 1 d . . .
C3S C 0.8809(19) -0.0479(7) 0.4951(14) 0.62(2) Uani 1 1 d . . .
H3SA H 0.9406 -0.0643 0.4848 0.935 Uiso 1 1 d R U .
H3SB H 0.8421 -0.0629 0.4285 0.935 Uiso 1 1 d R U .
H3SC H 0.8570 -0.0596 0.5768 0.935 Uiso 1 1 d R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Zn1 N1 98.16(11) . 4_557
N1 Zn1 Cl2 111.40(7) . .
N1 Zn1 Cl2 108.08(6) 4_557 .
N1 Zn1 Cl2 108.08(6) . 4_557
N1 Zn1 Cl2 111.39(7) 4_557 4_557
Cl2 Zn1 Cl2 117.96(5) . 4_557
N2 C4 C5 123.0(3) . .
C7 C8 C9 118.1(2) . .
C7 C8 C11 121.1(2) . .
C9 C8 C11 120.7(3) . .
N1 C12 C11 123.4(2) . .
C6 C5 C10 117.7(2) . .
C6 C5 C4 119.7(3) . .
C10 C5 C4 122.6(3) . .
C12 C11 C15 117.2(2) . .
C12 C11 C8 119.0(2) . .
C15 C11 C8 123.8(2) . .
C14 C15 C11 119.8(3) . .
N1 C13 C14 122.1(3) . .
C5 C6 C7 121.1(3) . .
N2 C3 C1 108.8(2) . .
N2 C3 C2 111.0(2) . .
C1 C3 C2 109.3(2) . .
C3 C1 C1 110.8(3) . 4_546
C10 C9 C8 119.8(3) . .
C6 C7 C8 121.1(3) . .
C15 C14 C13 119.4(3) . .
C5 C10 C9 122.1(3) . .
C3 C2 C2 110.5(2) . 4_546
C4 N2 C3 116.4(3) . .
C13 N1 C12 118.1(2) . .
C13 N1 Zn1 122.68(18) . .
C12 N1 Zn1 119.09(18) . .
N1S C1S C3S 164(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.059(2) .
Zn1 N1 2.059(2) 4_557
Zn1 Cl2 2.2017(8) .
Zn1 Cl2 2.2018(9) 4_557
C4 N2 1.259(3) .
C4 C5 1.474(3) .
C8 C7 1.381(4) .
C8 C9 1.386(4) .
C8 C11 1.478(3) .
C12 N1 1.343(3) .
C12 C11 1.385(3) .
C5 C6 1.372(4) .
C5 C10 1.374(4) .
C11 C15 1.386(4) .
C15 C14 1.373(4) .
C13 N1 1.336(4) .
C13 C14 1.375(4) .
C6 C7 1.376(3) .
C3 N2 1.466(3) .
C3 C1 1.512(4) .
C3 C2 1.515(3) .
C1 C1 1.526(6) 4_546
C9 C10 1.380(4) .
C2 C2 1.527(5) 4_546
C1S N1S 1.187(19) .
C1S C3S 1.680(18) .
